data_A1IR1
# 
_chem_comp.id                                    A1IR1 
_chem_comp.name                                  "4-(furan-2-yl)-6-(6-imidazol-1-ylpyridin-2-yl)-1,3,5-triazin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-16 
_chem_comp.pdbx_modified_date                    2025-06-13 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        305.294 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IR1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9H2X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1IR1 N1  N1  N 0 1 N N N N N N -18.430 8.311  18.175 -3.559 3.416  -0.000 N1  A1IR1 1  
A1IR1 C1  C1  C 0 1 Y N N N N N -19.330 7.326  18.089 -2.761 2.289  -0.001 C1  A1IR1 2  
A1IR1 N2  N2  N 0 1 Y N N N N N -20.501 7.608  17.469 -1.437 2.413  -0.001 N2  A1IR1 3  
A1IR1 C2  C2  C 0 1 Y N N N N N -21.388 6.610  17.455 -0.667 1.329  -0.001 C2  A1IR1 4  
A1IR1 C3  C3  C 0 1 Y N N N N N -22.697 6.858  16.776 0.811  1.469  -0.001 C3  A1IR1 5  
A1IR1 C4  C4  C 0 1 Y N N N N N -23.765 5.988  16.925 1.382  2.738  -0.001 C4  A1IR1 6  
A1IR1 C5  C5  C 0 1 Y N N N N N -24.926 6.227  16.217 2.764  2.857  0.000  C5  A1IR1 7  
A1IR1 C6  C6  C 0 1 Y N N N N N -25.013 7.319  15.383 3.528  1.703  0.000  C6  A1IR1 8  
A1IR1 C7  C7  C 0 1 Y N N N N N -23.922 8.150  15.314 2.892  0.465  -0.000 C7  A1IR1 9  
A1IR1 N3  N3  N 0 1 Y N N N N N -23.892 9.277  14.447 3.657  -0.705 0.001  N3  A1IR1 10 
A1IR1 C8  C8  C 0 1 Y N N N N N -24.866 9.630  13.535 3.180  -1.991 0.000  C8  A1IR1 11 
A1IR1 C9  C9  C 0 1 Y N N N N N -24.406 10.726 12.905 4.253  -2.804 0.001  C9  A1IR1 12 
A1IR1 N4  N4  N 0 1 Y N N N N N -23.167 11.065 13.367 5.357  -2.042 0.002  N4  A1IR1 13 
A1IR1 C10 C10 C 0 1 Y N N N N N -22.882 10.185 14.300 5.014  -0.784 -0.004 C10 A1IR1 14 
A1IR1 N5  N5  N 0 1 Y N N N N N -22.789 7.930  15.972 1.574  0.384  0.004  N5  A1IR1 15 
A1IR1 N6  N6  N 0 1 Y N N N N N -21.149 5.384  17.950 -1.219 0.121  -0.001 N6  A1IR1 16 
A1IR1 C11 C11 C 0 1 Y N N N N N -19.950 5.173  18.510 -2.546 -0.005 -0.001 C11 A1IR1 17 
A1IR1 C12 C12 C 0 1 Y N N N N N -19.659 3.839  19.040 -3.161 -1.345 0.000  C12 A1IR1 18 
A1IR1 C13 C13 C 0 1 Y N N N N N -20.448 2.778  19.337 -4.496 -1.612 0.000  C13 A1IR1 19 
A1IR1 C14 C14 C 0 1 Y N N N N N -19.595 1.740  19.818 -4.629 -3.012 0.001  C14 A1IR1 20 
A1IR1 C15 C15 C 0 1 Y N N N N N -18.315 2.255  19.778 -3.382 -3.528 0.001  C15 A1IR1 21 
A1IR1 O1  O1  O 0 1 Y N N N N N -18.348 3.536  19.299 -2.499 -2.519 -0.005 O1  A1IR1 22 
A1IR1 N7  N7  N 0 1 Y N N N N N -19.006 6.115  18.617 -3.317 1.082  0.005  N7  A1IR1 23 
A1IR1 H1  H1  H 0 1 N N N N N N -18.795 9.135  17.742 -3.154 4.297  -0.001 H1  A1IR1 24 
A1IR1 H2  H2  H 0 1 N N N N N N -18.233 8.499  19.137 -4.525 3.326  -0.004 H2  A1IR1 25 
A1IR1 H3  H3  H 0 1 N N N N N N -23.690 5.136  17.585 0.757  3.619  -0.001 H3  A1IR1 26 
A1IR1 H4  H4  H 0 1 N N N N N N -25.767 5.557  16.318 3.234  3.830  -0.000 H4  A1IR1 27 
A1IR1 H5  H5  H 0 1 N N N N N N -25.905 7.514  14.806 4.606  1.762  0.000  H5  A1IR1 28 
A1IR1 H6  H6  H 0 1 N N N N N N -25.807 9.128  13.362 2.143  -2.293 -0.000 H6  A1IR1 29 
A1IR1 H7  H7  H 0 1 N N N N N N -24.944 11.264 12.138 4.229  -3.884 0.001  H7  A1IR1 30 
A1IR1 H8  H8  H 0 1 N N N N N N -21.968 10.180 14.876 5.694  0.055  -0.009 H8  A1IR1 31 
A1IR1 H9  H9  H 0 1 N N N N N N -21.521 2.727  19.230 -5.298 -0.889 0.001  H9  A1IR1 32 
A1IR1 H10 H10 H 0 1 N N N N N N -19.890 0.754  20.146 -5.554 -3.569 0.002  H10 A1IR1 33 
A1IR1 H11 H11 H 0 1 N N N N N N -17.423 1.727  20.079 -3.136 -4.580 0.002  H11 A1IR1 34 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1IR1 N1  C1  SING N N 1  
A1IR1 C1  N2  DOUB Y N 2  
A1IR1 N2  C2  SING Y N 3  
A1IR1 C2  C3  SING N N 4  
A1IR1 C3  C4  DOUB Y N 5  
A1IR1 C4  C5  SING Y N 6  
A1IR1 C5  C6  DOUB Y N 7  
A1IR1 C6  C7  SING Y N 8  
A1IR1 C7  N3  SING N N 9  
A1IR1 N3  C8  SING Y N 10 
A1IR1 C8  C9  DOUB Y N 11 
A1IR1 C9  N4  SING Y N 12 
A1IR1 N4  C10 DOUB Y N 13 
A1IR1 C7  N5  DOUB Y N 14 
A1IR1 C2  N6  DOUB Y N 15 
A1IR1 N6  C11 SING Y N 16 
A1IR1 C11 C12 SING N N 17 
A1IR1 C12 C13 DOUB Y N 18 
A1IR1 C13 C14 SING Y N 19 
A1IR1 C14 C15 DOUB Y N 20 
A1IR1 C15 O1  SING Y N 21 
A1IR1 C11 N7  DOUB Y N 22 
A1IR1 N3  C10 SING Y N 23 
A1IR1 C3  N5  SING Y N 24 
A1IR1 C12 O1  SING Y N 25 
A1IR1 C1  N7  SING Y N 26 
A1IR1 N1  H1  SING N N 27 
A1IR1 N1  H2  SING N N 28 
A1IR1 C4  H3  SING N N 29 
A1IR1 C5  H4  SING N N 30 
A1IR1 C6  H5  SING N N 31 
A1IR1 C8  H6  SING N N 32 
A1IR1 C9  H7  SING N N 33 
A1IR1 C10 H8  SING N N 34 
A1IR1 C13 H9  SING N N 35 
A1IR1 C14 H10 SING N N 36 
A1IR1 C15 H11 SING N N 37 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1IR1 InChI            InChI                1.06  "InChI=1S/C15H11N7O/c16-15-20-13(19-14(21-15)11-4-2-8-23-11)10-3-1-5-12(18-10)22-7-6-17-9-22/h1-9H,(H2,16,19,20,21)" 
A1IR1 InChIKey         InChI                1.06  PZPYYFUYDDSXJF-UHFFFAOYSA-N                                                                                          
A1IR1 SMILES_CANONICAL CACTVS               3.385 "Nc1nc(nc(n1)c2cccc(n2)n3ccnc3)c4occc4"                                                                              
A1IR1 SMILES           CACTVS               3.385 "Nc1nc(nc(n1)c2cccc(n2)n3ccnc3)c4occc4"                                                                              
A1IR1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(nc(c1)n2ccnc2)c3nc(nc(n3)N)c4ccco4"                                                                            
A1IR1 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(nc(c1)n2ccnc2)c3nc(nc(n3)N)c4ccco4"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IR1 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4-(furan-2-yl)-6-(6-imidazol-1-ylpyridin-2-yl)-1,3,5-triazin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IR1 "Create component" 2024-10-16 PDBE 
A1IR1 "Initial release"  2025-06-18 RCSB 
# 
